China (Mainland)
Corynoline acetate CAS NO.18797-80-3
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Keywords
- Corynoline acetate
- (+)-Corynoline acetate
- Acetylcorynoline
Quick Details
- ProName: Corynoline acetate
- CasNo: 18797-80-3
- Application: The systematic name of Acetylcorynolin...
- ProductionCapacity: Metric Ton/Day
- Purity: 99
- Transportation: The systematic name of Acetylcorynolin...
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Superiority
The systematic name of Acetylcorynoline is O11-acetyl-13-methylchelidonine. With the CAS registry number 18797-80-3, it is also named as [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol,5b,6,7,12b,13,14-hexahydro-5b,13-dimethyl-, 6-acetate, (5bR,6S,12bR)-. In addition, its molecular formula is C23H23NO6 and molecular weight is 409.43182.
The other characteristics of Acetylcorynoline can be summarized as: (1)ACD/LogP: 4.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.41; (4)ACD/LogD (pH 7.4): 4.03; (5)ACD/BCF (pH 5.5): 162.19; (6)ACD/BCF (pH 7.4): 675.71; (7)ACD/KOC (pH 5.5): 875.61; (8)ACD/KOC (pH 7.4): 3647.91; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 66.46 Å2; (13)Index of Refraction: 1.667; (14)Molar Refractivity: 106.85 cm3; (15)Molar Volume: 287 cm3; (16)Polarizability: 42.36×10-24cm3; (17)Surface Tension: 64.9 dyne/cm; (18)Density: 1.42 g/cm3; (19)Flash Point: 255.7 °C; (20)Enthalpy of Vaporization: 76.75 kJ/mol; (21)Boiling Point: 499.1 °C at 760 mmHg; (22)Vapour Pressure: 4.26E-10 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O[C@H]6Cc2cc1OCOc1cc2[C@H]5N(Cc4c3OCOc3ccc4[C@]56C)C)C
(2)InChI: InChI=1/C23H23NO6/c1-12(25)30-20-7-13-6-18-19(28-10-27-18)8-14(13)22-23(20,2)16-4-5-17-21(29-11-26-17)15(16)9-24(22)3/h4-6,8,20,22H,7,9-11H2,1-3H3/t20-,22+,23-/m0/s1
(3)InChIKey: PUHCFWFODBLSAP-WWNPGLIZBS
(4)Std. InChI: InChI=1S/C23H23NO6/c1-12(25)30-20-7-13-6-18-19(28-10-27-18)8-14(13)22-23(20,2)16-4-5-17-21(29-11-26-17)15(16)9-24(22)3/h4-6,8,20,22H,7,9-11H2,1-3H3/t20-,22+,23-/m0/s1
(5)Std. InChIKey: PUHCFWFODBLSAP-WWNPGLIZSA-N
Details
The systematic name of Acetylcorynoline is O11-acetyl-13-methylchelidonine. With the CAS registry number 18797-80-3, it is also named as [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol,5b,6,7,12b,13,14-hexahydro-5b,13-dimethyl-, 6-acetate, (5bR,6S,12bR)-. In addition, its molecular formula is C23H23NO6 and molecular weight is 409.43182.
The other characteristics of Acetylcorynoline can be summarized as: (1)ACD/LogP: 4.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.41; (4)ACD/LogD (pH 7.4): 4.03; (5)ACD/BCF (pH 5.5): 162.19; (6)ACD/BCF (pH 7.4): 675.71; (7)ACD/KOC (pH 5.5): 875.61; (8)ACD/KOC (pH 7.4): 3647.91; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 66.46 Å2; (13)Index of Refraction: 1.667; (14)Molar Refractivity: 106.85 cm3; (15)Molar Volume: 287 cm3; (16)Polarizability: 42.36×10-24cm3; (17)Surface Tension: 64.9 dyne/cm; (18)Density: 1.42 g/cm3; (19)Flash Point: 255.7 °C; (20)Enthalpy of Vaporization: 76.75 kJ/mol; (21)Boiling Point: 499.1 °C at 760 mmHg; (22)Vapour Pressure: 4.26E-10 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O[C@H]6Cc2cc1OCOc1cc2[C@H]5N(Cc4c3OCOc3ccc4[C@]56C)C)C
(2)InChI: InChI=1/C23H23NO6/c1-12(25)30-20-7-13-6-18-19(28-10-27-18)8-14(13)22-23(20,2)16-4-5-17-21(29-11-26-17)15(16)9-24(22)3/h4-6,8,20,22H,7,9-11H2,1-3H3/t20-,22+,23-/m0/s1
(3)InChIKey: PUHCFWFODBLSAP-WWNPGLIZBS
(4)Std. InChI: InChI=1S/C23H23NO6/c1-12(25)30-20-7-13-6-18-19(28-10-27-18)8-14(13)22-23(20,2)16-4-5-17-21(29-11-26-17)15(16)9-24(22)3/h4-6,8,20,22H,7,9-11H2,1-3H3/t20-,22+,23-/m0/s1
(5)Std. InChIKey: PUHCFWFODBLSAP-WWNPGLIZSA-N